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Add orientations-based collective variables #134

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Add orientations-based collective variables #134

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Collective variables that measure orientation respect a reference using quaternions.

Supersedes #132

@pabloferz pabloferz changed the title Create orientation.py for collective variables Add orientations-based collective variables May 25, 2022
gustavor101
gustavor101 reviewed May 28, 2022
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  1. Barycenter functions imported from coordinates.py are ok.
  2. Add weights as input to used weigthed definitions of the CVs.

gustavor101
gustavor101 previously approved these changes May 31, 2022
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@gustavor101 @pabloferz
Fix radius of gyration computation
a8b0eed 
The reference system for calculating the radius of gyration is respect
to the barycenter or weighted barycenter in case of weighted radius of
gyration. Also its value is the square root of previous values.
@gustavor101 @pabloferz
Implement orientations-based collective variables
3f3c2ee 
Collective variables that measure orientation respect a reference using quaternions
@gustavor101 @pabloferz
Add optional weights and add quaternion component of rotation
c0fe37e
@InnocentBug InnocentBug mentioned this pull request Jun 15, 2022
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@pabloferz pabloferz reopened this Jun 19, 2022
@InnocentBug InnocentBug marked this pull request as draft July 12, 2022 21:38
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@pabloferz @gustavor101 @InnocentBug